3-(hydroxymethyl)-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 330679
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: N1(Cc2c3c(nccc3)c(cc2)C)CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C16H20N2O2/c1-12-4-5-13(14-3-2-7-17-15(12)14)9-18-8-6-16(20,10-18)11-19/h2-5,7,19-20H,6,8-11H2,1H3
• InChIKey: QOZDFBUXLSCUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.542426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.074757
• LogD (pH = 7.4): -0.43929
• Log P: 1.0774852
• 摩尔折射率: 78.604 cm^3
• 极化性: 31.807077 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -0.58
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3